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Author(s): Elena V Ivanova
A comparative study of the concerted hydrolysis of H-, CF3-, CH3-, and Ph-substituted N-sulfinylamines (R-NSO) and isocyanates (R-NCO) was performed using B3LYP/6-31+G(2d,2p). The "two-water-molecule" model was found to be sufficient for a proper descriptio...
Article GUID: 17915846
| Title: | Hydrolysis of N-sulfinylamines and isocyanates: a computational comparison |
| Authors: | Elena V Ivanova |
| Link: | https://pubmed.ncbi.nlm.nih.gov/17915846/ |
| DOI: | 10.1021/jp075210d |
| Category: | |
| PMID: | 17915846 |
| Dept Affiliation: | CHEMBIOCHEM
1 Centre for Research in Molecular Modeling and Department of Chemistry and Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montreal, Quebec H4B 1R6, Canada. |
Description: |
A comparative study of the concerted hydrolysis of H-, CF3-, CH3-, and Ph-substituted N-sulfinylamines (R-NSO) and isocyanates (R-NCO) was performed using B3LYP/6-31+G(2d,2p). The "two-water-molecule" model was found to be sufficient for a proper description of the hydrolysis reaction for both classes of compounds. Despite their overall similar reactivity, N-sulfinylamines react across both the N=S and the S=O bonds, whereas isocyanates hydrolyze predominantly through the N=C bond, in agreement... |
